cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Hydrogen and helium are the most abundant elements in the Universe. They are also, in
principle, the most simple. Nonetheless, they display remarkable properties under extreme …

Graphene-based nanostructures exhibit electronic properties that are not present in
extended graphene. For example, quantum confinement in carbon nanotubes and armchair …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …

Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

We present a library of Gaussian basis sets that has been specifically optimized to perform
accurate molecular calculations based on density functional theory. It targets a wide range of …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

The calculation of Hartree− Fock exchange (HFX) is computationally demanding for large
systems described with high-quality basis sets. In this work, we show that excellent …